7a-(3-Methylbut-2-enyl)-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
| Internal ID | ac2d4eb2-be47-4f90-af81-749936460214 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 7a-(3-methylbut-2-enyl)-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-4-5-12-9-15(7-6-11(2)3)14(8-13(12)16)17-10-18-15/h4,6,8,12H,1,5,7,9-10H2,2-3H3 |
| InChI Key | VNXQWRUUEVHDHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6283 | 62.83% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7956 | 79.56% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein inhibitior | - | 0.9225 | 92.25% |
| P-glycoprotein substrate | - | 0.7715 | 77.15% |
| CYP3A4 substrate | + | 0.5620 | 56.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.6664 | 66.64% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.7827 | 78.27% |
| CYP2D6 inhibition | - | 0.8864 | 88.64% |
| CYP1A2 inhibition | - | 0.6861 | 68.61% |
| CYP2C8 inhibition | - | 0.8529 | 85.29% |
| CYP inhibitory promiscuity | - | 0.6816 | 68.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9641 | 96.41% |
| Eye irritation | - | 0.5638 | 56.38% |
| Skin irritation | - | 0.6564 | 65.64% |
| Skin corrosion | - | 0.9073 | 90.73% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5791 | 57.91% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5763 | 57.63% |
| skin sensitisation | + | 0.4798 | 47.98% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.8844 | 88.44% |
| Acute Oral Toxicity (c) | III | 0.5308 | 53.08% |
| Estrogen receptor binding | + | 0.7446 | 74.46% |
| Androgen receptor binding | - | 0.5154 | 51.54% |
| Thyroid receptor binding | + | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | + | 0.6018 | 60.18% |
| Aromatase binding | - | 0.6212 | 62.12% |
| PPAR gamma | + | 0.5376 | 53.76% |
| Honey bee toxicity | - | 0.7575 | 75.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.38% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.69% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.19% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.46% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.90% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73819320 |
| LOTUS | LTS0150402 |
| wikiData | Q105290022 |